4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide

C29H24ClFN2O2 — CID 46056893

IUPAC4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
SMILESCc1cccc(NC(=O)Cc2cccc(N(Cc3ccc(F)cc3)C(=O)c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C29H24ClFN2O2/c1-20-4-2-6-26(16-20)32-28(34)18-22-5-3-7-27(17-22)33(19-21-8-14-25(31)15-9-21)29(35)23-10-12-24(30)13-11-23/h2-17H,18-19H2,1H3,(H,32,34)
InChIKeyDWTPXRNCBILDHY-UHFFFAOYSA-N
MW486.97 g/mol
LogP6.82
Rot. Bonds7

About 4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide

4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide (PubChem CID 46056893) has the molecular formula C29H24ClFN2O2 and a molecular weight of 486.97 g/mol. Its IUPAC name is 4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
PubChem CID46056893
Molecular FormulaC29H24ClFN2O2
Molecular Weight486.97 g/mol
Exact Mass486.15
IUPAC Name4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
SMILESCc1cccc(NC(=O)Cc2cccc(N(Cc3ccc(F)cc3)C(=O)c3ccc(Cl)cc3)c2)c1
InChIInChI=1S/C29H24ClFN2O2/c1-20-4-2-6-26(16-20)32-28(34)18-22-5-3-7-27(17-22)33(19-21-8-14-25(31)15-9-21)29(35)23-10-12-24(30)13-11-23/h2-17H,18-19H2,1H3,(H,32,34)
InChIKeyDWTPXRNCBILDHY-UHFFFAOYSA-N
XLogP6.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.97
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 42859460
4-chloro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46056889
N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46056722
N-benzyl-N-[4-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46046062
N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide
CID 42859630
3-fluoro-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 42859475
N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]cyclopentanecarboxamide
CID 42859607
N-(4-fluorophenyl)-2-[3-[(2-methoxyacetyl)-[(4-methylphenyl)methyl]amino]phenyl]acetamide
CID 46057051
(E)-N-benzyl-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46056577
N-(4-fluorophenyl)-2-[3-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]phenyl]acetamide
CID 46056352
3-[[2-(4-chlorophenyl)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 1234677
4-cyano-N-[(4-fluorophenyl)methyl]-N-[3-[2-(2-methylpropylamino)-2-oxoethyl]phenyl]benzamide
CID 42859549

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide (CID 46056893) is 4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide is Cc1cccc(NC(=O)Cc2cccc(N(Cc3ccc(F)cc3)C(=O)c3ccc(Cl)cc3)c2)c1.
What is the InChIKey of 4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide?
The InChIKey is DWTPXRNCBILDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN2O2/c1-20-4-2-6-26(16-20)32-28(34)18-22-5-3-7-27(17-22)33(19-21-8-14-25(31)15-9-21)29(35)23-10-12-24(30)13-11-23/h2-17H,18-19H2,1H3,(H,32,34).
What are the key properties of 4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide?
4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide has a molecular weight of 486.97 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-fluorophenyl)methyl]-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide is sourced from PubChem (CID 46056893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).